CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181458_p7 (96999)

Formula C₂₁H₃₇NO₆

MW 399.53

InChIKey AHRPEPPVBKPDJQ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 21

Unbranched_Chain 9

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP 1.3682

PSA 142.7

MR 111.573

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.16199

PM7_Total_Energy_ev -5037.14015

PM7_Electronic_Energy_ev -45127.10333

PM7_Dipole_Debye 7.78689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 418.81

PM7_COSMO_Volue_cubic_ang 541.93

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 9.174

PM7_Global_Hardness_ev 4.587

PM7_Global_Softness_ev 0.21800741225201656

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.14675

PM7_Electrophilicity_ev 2.524018312622629

OPENEYE_Name (2~{S},3~{R},4~{R},6~{E},12~{E})-2-azaniumyl-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-icosa-6,12-dienoate

SMILES C(=CCCCCC=CCC(C(C(C(=O)[O-])(CO)[NH3+])O)O)C(=O)CCCCCC

Canonical_SMILES CCCCCCC(=O)/C=C/CCCC/C=C/C[C@H]([C@@H]([C@](C(=O)O)(CO)[NH3+])O)O

InChI 1/C21H37NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,11-12,14,18-19,23,25-26H,2-8,10,13,15-16,22H2,1H3,(H,27,28)/f/h22H

InChI_3D 1S/C21H37NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,11-12,14,18-19,23,25-26H,2-8,10,13,15-16,22H2,1H3,(H,27,28)/p+1/b12-9+,14-11+/t18-,19+,21+/m1/s1

AuxInfo 1/1/N:7,12,16,17,14,13,9,8,3,15,2,4,11,1,10,18,5,19,20,6,21,22,26,23,27,28,24,25/E:(27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;s2;s3;s4;s5;s7;s8;s9s13;s11;s12;s15s16;;s10;s19;s6s18s20;s21;d5;d6;s6;s18;s19;s20;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s26;s27;s28;s22;/rC:;-.5,-.866,0;2,-5.1962,0;3,-5.1962,0;-.5,.866,0;4.134,-9.1603,0;2.5,6.0622,0;0,-1.7321,0;1.5,-4.3301,0;3.5,-6.0622,0;0,1.7321,0;2,5.1962,0;.5,-2.5981,0;1,-3.4641,0;.5,2.5981,0;1.5,4.3301,0;1,3.4641,0;5.5,-9.5263,0;4,-6.9282,0;4.5,-7.7942,0;5,-8.6603,0;5.866,-8.1603,0;-1.5,.866,0;4.134,-10.1603,0;3.2679,-8.6603,0;6,-10.3923,0;3.134,-7.4282,0;5.366,-7.2942,0;.5,0,0;-1,-.866,0;1.75,-5.6292,0;3.25,-4.7631,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;.433,-1.4821,0;-.433,-1.9821,0;1.933,-4.0801,0;1.067,-4.5801,0;3.067,-6.3122,0;3.933,-5.8122,0;-.433,1.9821,0;.433,1.4821,0;2.433,4.9462,0;1.567,5.4462,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.567,3.7141,0;1.433,3.2141,0;5.067,-9.7763,0;5.933,-9.2763,0;4.433,-6.6782,0;4.067,-8.0442,0;6.116,-8.5933,0;5.616,-7.7272,0;5.75,-10.8253,0;2.701,-7.1782,0;5.366,-6.7942,0;6.299,-7.9103,0;

Duplicates ChEBI181458_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181458_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181458_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181458_p7.sdf

Formula	C₂₁H₃₇NO₆
MW	399.53
InChIKey	AHRPEPPVBKPDJQ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	21
Unbranched_Chain	9
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	1.3682
PSA	142.7
MR	111.573
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.16199
PM7_Total_Energy_ev	-5037.14015
PM7_Electronic_Energy_ev	-45127.10333
PM7_Dipole_Debye	7.78689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	418.81
PM7_COSMO_Volue_cubic_ang	541.93
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	9.174
PM7_Global_Hardness_ev	4.587
PM7_Global_Softness_ev	0.21800741225201656
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.14675
PM7_Electrophilicity_ev	2.524018312622629
OPENEYE_Name	(2~{S},3~{R},4~{R},6~{E},12~{E})-2-azaniumyl-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-icosa-6,12-dienoate
SMILES	C(=CCCCCC=CCC(C(C(C(=O)[O-])(CO)[NH3+])O)O)C(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)/C=C/CCCC/C=C/C[C@H]([C@@H]([C@](C(=O)O)(CO)[NH3+])O)O
InChI	1/C21H37NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,11-12,14,18-19,23,25-26H,2-8,10,13,15-16,22H2,1H3,(H,27,28)/f/h22H
InChI_3D	1S/C21H37NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,11-12,14,18-19,23,25-26H,2-8,10,13,15-16,22H2,1H3,(H,27,28)/p+1/b12-9+,14-11+/t18-,19+,21+/m1/s1
AuxInfo	1/1/N:7,12,16,17,14,13,9,8,3,15,2,4,11,1,10,18,5,19,20,6,21,22,26,23,27,28,24,25/E:(27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;s2;s3;s4;s5;s7;s8;s9s13;s11;s12;s15s16;;s10;s19;s6s18s20;s21;d5;d6;s6;s18;s19;s20;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s26;s27;s28;s22;/rC:;-.5,-.866,0;2,-5.1962,0;3,-5.1962,0;-.5,.866,0;4.134,-9.1603,0;2.5,6.0622,0;0,-1.7321,0;1.5,-4.3301,0;3.5,-6.0622,0;0,1.7321,0;2,5.1962,0;.5,-2.5981,0;1,-3.4641,0;.5,2.5981,0;1.5,4.3301,0;1,3.4641,0;5.5,-9.5263,0;4,-6.9282,0;4.5,-7.7942,0;5,-8.6603,0;5.866,-8.1603,0;-1.5,.866,0;4.134,-10.1603,0;3.2679,-8.6603,0;6,-10.3923,0;3.134,-7.4282,0;5.366,-7.2942,0;.5,0,0;-1,-.866,0;1.75,-5.6292,0;3.25,-4.7631,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;.433,-1.4821,0;-.433,-1.9821,0;1.933,-4.0801,0;1.067,-4.5801,0;3.067,-6.3122,0;3.933,-5.8122,0;-.433,1.9821,0;.433,1.4821,0;2.433,4.9462,0;1.567,5.4462,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;.567,3.7141,0;1.433,3.2141,0;5.067,-9.7763,0;5.933,-9.2763,0;4.433,-6.6782,0;4.067,-8.0442,0;6.116,-8.5933,0;5.616,-7.7272,0;5.75,-10.8253,0;2.701,-7.1782,0;5.366,-6.7942,0;6.299,-7.9103,0;
Duplicates	ChEBI181458_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181458_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181458_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181458_p7.sdf